Molecule FYI-1014496

A

Molecule Summary:

ID: FYI-1014496
Names:
InChIKey: CCQIKOVZLYUNQX-DEDYPNTBSA-M
SMILES: C=CCOc2ccc(/C=N/c1ccc(C(C)C)cc1)c([O-])c2

Received at FYIcenter.com on: 2025-04-23

Molecule ID: FYI-1014496 Edit

Molecule Structure InChIKey: CCQIKOVZLYUNQX-DEDYPNTBSA-M

Molecule Structure SMILES String: C=CCOc2ccc(/C=N/c1ccc(C(C)C)cc1)c([O-])c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1014496
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  1  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  6  0  0  0
 12 21  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014496-3D
FYIcenter.com

 42 43  0  0  0  0  0  0  0  0999 V2000
    2.8210   -1.7891   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0202   -1.2010   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3074    0.0364    0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    0.9950   -0.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6110    1.9773    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6260    2.5830   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4233    3.5400    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1969    3.9032    1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1128    4.9098    2.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1335    5.3886    1.7262 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9858    6.3224    2.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3454    6.3069    3.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2744    7.2256    4.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8802    8.1730    3.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9110    9.1387    3.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2748    8.9550    3.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4446   10.5919    3.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5179    8.1866    2.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5851    7.2719    1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1475    3.3420    2.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927    3.6335    3.7653 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3690    2.3852    1.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869   -2.6966   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538   -1.3798    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722   -1.6370   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906   -0.2500    1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825    0.4499    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8147    2.2972   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    4.0007   -0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8796    5.2273    3.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9170    5.5638    4.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5265    7.1773    5.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0499    8.9293    4.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2266    9.1228    2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6558    7.9407    3.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0077    9.6579    3.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2890   10.8911    2.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1878   11.2708    4.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5013   10.7435    4.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9648    8.8973    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3268    7.2813    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    1.9516    2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-05-12, 1816👍, 0💬